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Structure paper

TitleDevelopment of selective inhibitors for aldehyde dehydrogenases based on substituted indole-2,3-diones.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 714-722, Year 2014
Publish dateMay 24, 2013 (structure data deposition date)
AuthorsKimble-Hill, A.C. / Parajuli, B. / Chen, C.H. / Mochly-Rosen, D. / Hurley, T.D.
External linksJ. Med. Chem. / PubMed:24444054
MethodsX-ray diffraction
Resolution2.1 - 2.31 Å
Structure data

PDB-4kwf:
Crystal Structure Analysis of ALDH2+ALDiB33
Method: X-RAY DIFFRACTION / Resolution: 2.31 Å

PDB-4kwg:
Crystal Structure Analysis of ALDH2+ALDiB13
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4l1o:
Crystal structure of human ALDH3A1 with inhibitor 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-1H-indole-2,3-dione
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-3AK:
1-benzyl-1H-indole-2,3-dione

ChemComp-NA:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-GAI:
GUANIDINE

ChemComp-HOH:
WATER

ChemComp-2AK:
7-bromo-5-methyl-1H-indole-2,3-dione

ChemComp-1VL:
(3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one

ChemComp-K:
Unknown entry

ChemComp-ACT:
ACETATE ION

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/Inhibitor / ALDH2+ALDiB33 / ketone binding / OXIDOREDUCTASE-Inhibitor complex / ALDH2+B13 / Catalyzes benzaldehyde / Rossmann fold / Dehydrogenase / NADP+ binding

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